ethyl 2,7,7-trimethyl-4-[4-(4-methylsulfonylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C28H31NO5S — CID 118731809

IUPACethyl 2,7,7-trimethyl-4-[4-(4-methylsulfonylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C28H31NO5S/c1-6-34-27(31)24-17(2)29-22-15-28(3,4)16-23(30)26(22)25(24)20-9-7-18(8-10-20)19-11-13-21(14-12-19)35(5,32)33/h7-14,25,29H,6,15-16H2,1-5H3
InChIKeyJAJAOKMIQIXVIP-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.92
Rot. Bonds5

About ethyl 2,7,7-trimethyl-4-[4-(4-methylsulfonylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

ethyl 2,7,7-trimethyl-4-[4-(4-methylsulfonylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 118731809) has the molecular formula C28H31NO5S and a molecular weight of 493.63 g/mol. Its IUPAC name is ethyl 2,7,7-trimethyl-4-[4-(4-methylsulfonylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,7,7-trimethyl-4-[4-(4-methylsulfonylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID118731809
Molecular FormulaC28H31NO5S
Molecular Weight493.63 g/mol
Exact Mass493.19
IUPAC Nameethyl 2,7,7-trimethyl-4-[4-(4-methylsulfonylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C28H31NO5S/c1-6-34-27(31)24-17(2)29-22-15-28(3,4)16-23(30)26(22)25(24)20-9-7-18(8-10-20)19-11-13-21(14-12-19)35(5,32)33/h7-14,25,29H,6,15-16H2,1-5H3
InChIKeyJAJAOKMIQIXVIP-UHFFFAOYSA-N
XLogP4.92
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2,7,7-trimethyl-4-[4-(4-methylsulfonylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4R)-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 981105
ethyl 4-(4-methoxycarbonylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2846766
ethyl 4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103346
ethyl (4S)-4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099653
butyl 2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 625829
prop-2-enyl (4R)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51399220
prop-2-enyl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51399221
2-ethoxyethyl 4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3105880
methyl 4-[4-(benzenesulfonyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 166034049
ethyl (4S)-4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099369
benzyl (4R)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1106970
ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-propyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 58512904

Frequently Asked Questions

What is the IUPAC name of ethyl 2,7,7-trimethyl-4-[4-(4-methylsulfonylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 2,7,7-trimethyl-4-[4-(4-methylsulfonylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 118731809) is ethyl 2,7,7-trimethyl-4-[4-(4-methylsulfonylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2,7,7-trimethyl-4-[4-(4-methylsulfonylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 2,7,7-trimethyl-4-[4-(4-methylsulfonylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of ethyl 2,7,7-trimethyl-4-[4-(4-methylsulfonylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is JAJAOKMIQIXVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5S/c1-6-34-27(31)24-17(2)29-22-15-28(3,4)16-23(30)26(22)25(24)20-9-7-18(8-10-20)19-11-13-21(14-12-19)35(5,32)33/h7-14,25,29H,6,15-16H2,1-5H3.
What are the key properties of ethyl 2,7,7-trimethyl-4-[4-(4-methylsulfonylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
ethyl 2,7,7-trimethyl-4-[4-(4-methylsulfonylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 493.63 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,7,7-trimethyl-4-[4-(4-methylsulfonylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 118731809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).